6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one

C12H16N4O4 — CID 170571487

IUPAC6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1c(CO)ncn(Cc2nc(CC(C)O)no2)c1=O
InChIInChI=1S/C12H16N4O4/c1-7(18)3-10-14-11(20-15-10)4-16-6-13-9(5-17)8(2)12(16)19/h6-7,17-18H,3-5H2,1-2H3
InChIKeyUCGFCTRBWRRJEV-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.60
Rot. Bonds5

About 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one

6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 170571487) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID170571487
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1c(CO)ncn(Cc2nc(CC(C)O)no2)c1=O
InChIInChI=1S/C12H16N4O4/c1-7(18)3-10-14-11(20-15-10)4-16-6-13-9(5-17)8(2)12(16)19/h6-7,17-18H,3-5H2,1-2H3
InChIKeyUCGFCTRBWRRJEV-UHFFFAOYSA-N
XLogP-0.60
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-5-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 166201258
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one
CID 125420467
1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752194
5,6-dimethyl-3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 126815673
1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752270
5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
CID 170571461
1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]propan-2-ol
CID 115079148
5-chloro-3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 170571458
3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidin-4-one
CID 126806195
1-(5-benzyl-1,2,4-oxadiazol-3-yl)propan-2-ol
CID 115078804
5-[(4,5-dimethylimidazol-1-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 115616737

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one (CID 170571487) is 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one is Cc1c(CO)ncn(Cc2nc(CC(C)O)no2)c1=O.
What is the InChIKey of 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is UCGFCTRBWRRJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7(18)3-10-14-11(20-15-10)4-16-6-13-9(5-17)8(2)12(16)19/h6-7,17-18H,3-5H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one?
6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 280.28 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 170571487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).